propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C24H35N3O4 — CID 3349913

IUPACpropan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1cccc(C2NC(=O)N(CCCC)C(C)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C24H35N3O4/c1-6-8-13-20(28)25-19-12-10-11-18(15-19)22-21(23(29)31-16(3)4)17(5)27(14-9-7-2)24(30)26-22/h10-12,15-16,22H,6-9,13-14H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyQBZSXJOCRKJDQH-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.91
Rot. Bonds10

About propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3349913) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3349913
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Namepropan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1cccc(C2NC(=O)N(CCCC)C(C)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C24H35N3O4/c1-6-8-13-20(28)25-19-12-10-11-18(15-19)22-21(23(29)31-16(3)4)17(5)27(14-9-7-2)24(30)26-22/h10-12,15-16,22H,6-9,13-14H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyQBZSXJOCRKJDQH-UHFFFAOYSA-N
XLogP4.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 6-[3-(heptanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661284
propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5227088
propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3472820
propan-2-yl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5032455
propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660293
methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98397052
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275
propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 6110118
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
methyl 3-butyl-4-methyl-2-oxo-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661350
methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511
propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4264488

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 3349913) is propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCC(=O)Nc1cccc(C2NC(=O)N(CCCC)C(C)=C2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QBZSXJOCRKJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-6-8-13-20(28)25-19-12-10-11-18(15-19)22-21(23(29)31-16(3)4)17(5)27(14-9-7-2)24(30)26-22/h10-12,15-16,22H,6-9,13-14H2,1-5H3,(H,25,28)(H,26,30).
What are the key properties of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3349913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).